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JNJ-53721590
ID: ALA4802041
Max Phase: Preclinical
Molecular Formula: C31H25Cl2N5O2
Molecular Weight: 570.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1nc2ccc([C@@](O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
Standard InChI: InChI=1S/C31H25Cl2N5O2/c1-37-19-34-18-28(37)31(39,21-6-9-23(32)10-7-21)22-8-13-27-25(17-22)29(33)26(30(36-27)40-2)16-20-4-11-24(12-5-20)38-15-3-14-35-38/h3-15,17-19,39H,16H2,1-2H3/t31-/m0/s1
Standard InChI Key: UWOBQISTECYGOP-HKBQPEDESA-N
Associated Targets(Human)
Nuclear receptor ROR-gamma 8495 Activities
Nuclear receptor ROR-alpha 562 Activities
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Nuclear receptor ROR-beta 600 Activities
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HEK-293T 167025 Activities
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Fibroblast 163371 Activities
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U2OS 164939 Activities
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Casein kinase I delta 4546 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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MAP kinase ERK2 25055 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Peregrin 2217 Activities
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Transcription intermediary factor 1-alpha 2087 Activities
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Bromodomain-containing protein 4 13122 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 570.48 | Molecular Weight (Monoisotopic): 569.1385 | AlogP: 6.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.16 | CX Basic pKa: 5.95 | CX LogP: 6.64 | CX LogD: 6.63 |
| Aromatic Rings: 6 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: -1.26 |
References
| 1. SGC Frankfurt. (2021) Data for DCP probe JNJ-54119936, [10.6019/CHEMBL4800728] |
| 2. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - Multiplex, [10.6019/CHEMBL5303300] |
| 3. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 4. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source
Source(2):